5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene

C30H29ClFN7O4S2 — CID 142151228

About 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene

5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene (PubChem CID 142151228) has the molecular formula C30H29ClFN7O4S2 and a molecular weight of 670.19 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene
• PubChem CID: 142151228
• Molecular Formula: C30H29ClFN7O4S2
• Molecular Weight: 670.19 g/mol
• Exact Mass: 669.14
• IUPAC Name: 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene
• SMILES: CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccncc3)c2-c2ccc(Cl)cc2)nc1.Cc1ccc(F)cc1
• InChI: InChI=1S/C23H22ClN7O4S2.C7H7F/c1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(17-2-4-18(24)5-3-17)21(28-15-29-22)31-37(32,33)30-12-16-6-8-25-9-7-16;1-6-2-4-7(8)5-3-6/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2-5H,1H3
• InChIKey: CHMYFSDVGMTXJS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 141.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.19
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene?

The IUPAC name of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene (CID 142151228) is 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene.

What is the SMILES notation for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene?

The canonical SMILES for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccncc3)c2-c2ccc(Cl)cc2)nc1.Cc1ccc(F)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene?

The InChIKey is CHMYFSDVGMTXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4S2.C7H7F/c1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(17-2-4-18(24)5-3-17)21(28-15-29-22)31-37(32,33)30-12-16-6-8-25-9-7-16;1-6-2-4-7(8)5-3-6/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2-5H,1H3.

What are the key properties of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene?

5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene has a molecular weight of 670.19 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;1-fluoro-4-methylbenzene is sourced from PubChem (CID 142151228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).